在稀土氧化物中优化f-d杂交描述器,以在所有固态硫电池中实现高效的硫催化
Mingyang Jiang1, Jiwei Shi1, Junjie Wang2
1Shenzhen All-Solid-State Lithium Battery Electrolyte Engineering Research Center, Key Laboratory of Electrocatalytic Materials and Green Hydrogen Technology of Guangdong Higher Education Institutes, Shenzhen Key Laboratory for Graphene-based Materials, Institute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, China.
Advanced materials (Deerfield Beach, Fla.)
|February 3, 2026
概括
稀土氧化物催化剂通过改善硫氧化还原动力学来增强全固态硫电池 (ASSLSB). 这一突破使得稳定,高容量的ASSLSB具有延长周期寿命.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 储能 储能 储能 储能 储能 储能
背景情况:
- 全固态硫电池 (ASSLSB) 承诺高能量密度和安全性.
- 由于轨道重叠和电子合较弱,固体-固体接口的低硫氧化还原动力阻碍了ASSLSB的性能.
- 对界面交互的机制性理解对于设计高效的ASSLSB至关重要.
研究的目的:
- 开发稀土氧化物催化剂,加速ASSLSB中的硫还原反应 (SRR).
- 建立基于接口杂交的结构-活动描述符,以指导催化剂设计.
- 通过优化界面动力学,在ASSLSB中实现高能量密度和长周期寿命.
主要方法:
- 基于电子密度的混合强度因子 (If-d) 的定义,以量化界面轨道相互作用.
- 对于SRR,If-d与激活能量 (Ea) 和超电位 (η) 的相关性.
- 使用If-d作为描述符的稀土氧化物催化剂的选,Lu2O3被确定为一个有希望的候选者.
主要成果:
- 杂交强度因子 (If-d) 通过与SRR动力学相关联,有效预测催化剂性能.
- Lu2O3催化剂表明SRR的动力障碍 (0.088 eV) 被最小化.
- 在5°C的温度下实现了超过20,000个周期的稳定循环,在室温下达到14.48 mAh cm-2的超高面积容量.
结论:
- 由If-d描述符指导的稀土氧化物催化剂显著增强ASSLSB中的SRR动力学.
- 这项研究建立了界面轨道杂交和电池性能之间的直接联系.
- 这项工作通过优化催化剂-电解质接口,为设计高能,长寿命的ASSLSB提供了一条途径.
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